1-[(4,4-difluorocyclohexyl)methyl]-6-(6-methoxy-3-pyridinyl)pyrrolo[3,2-b]pyridine

C20H21F2N3O — CID 118059692

IUPAC1-[(4,4-difluorocyclohexyl)methyl]-6-(6-methoxy-3-pyridinyl)pyrrolo[3,2-b]pyridine
SMILESCOc1ccc(-c2cnc3ccn(CC4CCC(F)(F)CC4)c3c2)cn1
InChIInChI=1S/C20H21F2N3O/c1-26-19-3-2-15(11-24-19)16-10-18-17(23-12-16)6-9-25(18)13-14-4-7-20(21,22)8-5-14/h2-3,6,9-12,14H,4-5,7-8,13H2,1H3
InChIKeyCIHLMXPBBWPOLP-UHFFFAOYSA-N
MW357.40 g/mol
LogP4.93
Rot. Bonds4

About 1-[(4,4-difluorocyclohexyl)methyl]-6-(6-methoxy-3-pyridinyl)pyrrolo[3,2-b]pyridine

1-[(4,4-difluorocyclohexyl)methyl]-6-(6-methoxy-3-pyridinyl)pyrrolo[3,2-b]pyridine (PubChem CID 118059692) has the molecular formula C20H21F2N3O and a molecular weight of 357.40 g/mol. Its IUPAC name is 1-[(4,4-difluorocyclohexyl)methyl]-6-(6-methoxy-3-pyridinyl)pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name1-[(4,4-difluorocyclohexyl)methyl]-6-(6-methoxy-3-pyridinyl)pyrrolo[3,2-b]pyridine
PubChem CID118059692
Molecular FormulaC20H21F2N3O
Molecular Weight357.40 g/mol
Exact Mass357.17
IUPAC Name1-[(4,4-difluorocyclohexyl)methyl]-6-(6-methoxy-3-pyridinyl)pyrrolo[3,2-b]pyridine
SMILESCOc1ccc(-c2cnc3ccn(CC4CCC(F)(F)CC4)c3c2)cn1
InChIInChI=1S/C20H21F2N3O/c1-26-19-3-2-15(11-24-19)16-10-18-17(23-12-16)6-9-25(18)13-14-4-7-20(21,22)8-5-14/h2-3,6,9-12,14H,4-5,7-8,13H2,1H3
InChIKeyCIHLMXPBBWPOLP-UHFFFAOYSA-N
XLogP4.93
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 1-[(4,4-difluorocyclohexyl)methyl]-6-(6-methoxy-3-pyridinyl)pyrrolo[3,2-b]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4,4-difluorocyclohexyl)methyl]-6-(6-methoxy-3-pyridinyl)pyrrolo[3,2-b]pyridine?
The IUPAC name of 1-[(4,4-difluorocyclohexyl)methyl]-6-(6-methoxy-3-pyridinyl)pyrrolo[3,2-b]pyridine (CID 118059692) is 1-[(4,4-difluorocyclohexyl)methyl]-6-(6-methoxy-3-pyridinyl)pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 1-[(4,4-difluorocyclohexyl)methyl]-6-(6-methoxy-3-pyridinyl)pyrrolo[3,2-b]pyridine?
The canonical SMILES for 1-[(4,4-difluorocyclohexyl)methyl]-6-(6-methoxy-3-pyridinyl)pyrrolo[3,2-b]pyridine is COc1ccc(-c2cnc3ccn(CC4CCC(F)(F)CC4)c3c2)cn1.
What is the InChIKey of 1-[(4,4-difluorocyclohexyl)methyl]-6-(6-methoxy-3-pyridinyl)pyrrolo[3,2-b]pyridine?
The InChIKey is CIHLMXPBBWPOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O/c1-26-19-3-2-15(11-24-19)16-10-18-17(23-12-16)6-9-25(18)13-14-4-7-20(21,22)8-5-14/h2-3,6,9-12,14H,4-5,7-8,13H2,1H3.
What are the key properties of 1-[(4,4-difluorocyclohexyl)methyl]-6-(6-methoxy-3-pyridinyl)pyrrolo[3,2-b]pyridine?
1-[(4,4-difluorocyclohexyl)methyl]-6-(6-methoxy-3-pyridinyl)pyrrolo[3,2-b]pyridine has a molecular weight of 357.40 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,4-difluorocyclohexyl)methyl]-6-(6-methoxy-3-pyridinyl)pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 118059692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).